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W. Mackrodt · SciRah

Researcher profile · Semantic Scholar

W. Mackrodt

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W. Mackrodt — researcher profile on SciRah

h-index: 15
Works: 49
Citations: 1,119

Most-cited papers

Ab initio study of MnO and NiO.
M. Towler, N. Allan, N. M. Harrison, V. R. Saunders +2 more
1994Physical Review B (Condensed Matter)372 citations
Semantic Scholar
Calculated bulk and surface properties of sulfates
N. Allan, Andrew L. Rohl, C. Catlow, R. Davey +1 more
199391 citations
Semantic Scholar
Thermodynamics and mechanism of the B1-B2 phase transition in group-I halides and group-II oxides
C. Sims, G. Barrera, N. Allan, W. Mackrodt
199882 citations
Semantic Scholar
Ab initio Hartree-Fock calculations of CaO, VO, MnO and NiO
W. Mackrodt, N. Harrison, V. Saunders, N. Allan +3 more
199374 citations
Semantic Scholar
Direct evidence of O(p) holes in Li-doped NiO from Hartree-Fock calculations
W. Mackrodt, N. Harrison, V. Saunders, N. Allan +1 more
199650 citations Open access
Semantic Scholar
Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties
A. Ferrari, Simone Salustro, F. Gentile, W. Mackrodt +1 more
2018Carbon47 citations Open access
Semantic Scholar
First Principles Hartree–Fock Description of Lithium Insertion in Oxides: I. The End Members TiO2and LiTiO2of the System LixTiO2☆
W. Mackrodt
199930 citations
Semantic Scholar
Ionic solids at elevated temperatures and high pressures: MgF2
G. Barrera, M. Taylor, N. Allan, T. Barron +2 more
199729 citations
Semantic Scholar
MgO at high temperatures and pressures: shell-model lattice dynamics and molecular dynamics
D. Fincham, W. Mackrodt, P. Mitchell
199427 citations
Semantic Scholar
Estimates of some molecular relativistic energies from single-centre expansions
W. Mackrodt
197025 citations
Semantic Scholar
Ab initio molecular orbital calculations on the Q-e scheme for predicting reactivity in free-radical copolymerization
S. C. Rogers, W. Mackrodt, T. Davis
199421 citations
Semantic Scholar
Bulk and (100) surface d→d excitation energies in NiO from first-principles Hartree–Fock calculations
W. Mackrodt, C. Noguera
200018 citations
Semantic Scholar
First-principles description of the valence chargestates in rutile MnO2
W. Mackrodt, E. Williamson
199717 citations
Semantic Scholar
Low energy excitations in NiO based on a direct Δ-SCF approach
W. Mackrodt, Simone Salustro, B. Civalleri, R. Dovesi
2018Journal of Physics: Condensed Matter16 citations Open access
Semantic Scholar
The nature of valence band holes in pure and Fe‐doped NiO: An ab initio Hartree‐Fock study
W. Mackrodt
199716 citations
Semantic Scholar
The coupling of intermolecular interactions to a static electric field
W. Mackrodt
197414 citations
Semantic Scholar
Substitutional boron and nitrogen pairs in diamond. A quantum mechanical vibrational analysis
Simone Salustro, Fabio Colasuonno, A. Ferrari, Maddalena D'Amore +2 more
2019Carbon13 citations
Semantic Scholar
Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties.
Simone Salustro, F. Pascale, W. Mackrodt, C. Ravoux +2 more
2018Physical Chemistry, Chemical Physics - PCCP13 citations Open access
Semantic Scholar
First-principles Hartree-Fock description of the electronic structure of monoclinic C2/m LixMnO2 (1 ≥ x ≥ 0)
W. Mackrodt, E. Williamson
199813 citations
Semantic Scholar
Approximate Single‐Center Perturbation Calculations. I. Ground States of H2+, HeH2+, H2, HeH+, He22+, and Linear Symmetric H3+
W. Mackrodt
197113 citations
Semantic Scholar
Looking for $$sp^2$$sp2 carbon atoms in diamond: a quantum mechanical study of interacting vacancies
G. Sansone, Simone Salustro, Y. Noël, L. Maschio +2 more
2018Theoretical Chemistry accounts12 citations Open access
Semantic Scholar
A hybrid Hartree–Fock density functional theory study of LixNi1−xO
W. Mackrodt, D. Middlemiss
200412 citations Open access
Semantic Scholar
Transition metal materials: a first principles approach to the electronic structure of the insulating phase
N. M. Harrison, V. Saunders, R. Dovesi, W. Mackrodt
1998Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences11 citations
Semantic Scholar
Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra.
Fabio Colasuonno, F. Gentile, W. Mackrodt, A. Ferrari +2 more
2020Journal of Chemical Physics10 citations Open access
Semantic Scholar
Substitutional Nitrogen Atom in Diamond. A Quantum Mechanical Investigation of the Electronic and Spectroscopic Properties
A. Ferrari, Simone Salustro, F. Gentile, W. Mackrodt +1 more
20189 citations
Semantic Scholar
Cation valence charge states of MnFe2O4: an ab initio Hartree–Fock study
W. Mackrodt, E. Simson
19969 citations
Semantic Scholar
The calculated energies and charge and spin distributions of the excited GR1 state in diamond.
W. Mackrodt, F. Gentile, R. Dovesi
2022Journal of Chemical Physics8 citations
Semantic Scholar
N2 positively charged defects in diamond. A quantum mechanical investigation of the structural, electronic, EPR and vibrational properties
Giulio Di Palma, F. Gentile, V. Lacivita, W. Mackrodt +2 more
20207 citations
Semantic Scholar
A first-principles Hartree-Fock interpretation of the X-ray oxygen K-edge spectrum of haematite (α-Fe2O3)
W. Mackrodt, F. Jollet, M. Gautier-Soyer
19997 citations
Semantic Scholar
Self-trapped excitons in diamond: A Δ-SCF approach.
W. Mackrodt, Alexander Platonenko, R. Dovesi
2022Journal of Chemical Physics6 citations
Semantic Scholar
Direct first principles calculations of excitation energies in pure and hole-doped Sr2CuO2Cl2
D. Middlemiss, W. Mackrodt
20086 citations
Semantic Scholar
First-principles study of ground, excitonic, and hole states in Sr 2 CuO 3
W. Mackrodt, H. Gotsis
20006 citations
Semantic Scholar
The spectroscopic characterization of interstitial oxygen in bulk silicon: A quantum mechanical simulation.
F. Gentile, A. Difalco, F. Pascale, Simone Salustro +2 more
2020Journal of Chemical Physics5 citations
Semantic Scholar
First Principles Description of the Valence States in Manganese Oxides
W. Mackrodt, E. Williamson
19975 citations
Semantic Scholar
The energies and charge and spin distributions in the low-lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited states.
W. Mackrodt, Alexander Platonenko, F. Pascale, R. Dovesi
2024Journal of Chemical Physics4 citations
Semantic Scholar
Predicted strong spin-phonon interactions in Li-doped diamond.
F. Gentile, W. Mackrodt, N. Allan, R. Dovesi
2020Physical Chemistry, Chemical Physics - PCCP4 citations Open access
Semantic Scholar
Considerations on Language interpretation for microprocessor systems
W. Mackrodt
1981Microprocessing and Microprogramming4 citations
Semantic Scholar
First Principles Calculations of Solute‐Hole Interactions in the High Tc Oxyfluoride Superconductor Sr2CuO2F2
W. Mackrodt, H. Gotsis, N. Allan
19973 citations
Semantic Scholar
The scattering of photons by molecules in static fields
W. Mackrodt
19713 citations
Semantic Scholar
A note on an aspect of pseudopotential theory
W. Mackrodt
19732 citations
Semantic Scholar
The Electronic Structures and Energies of the Lowest Excited States of the Ns0, Ns+, Ns− and Ns-H Defects in Diamond
Alexander Platonenko, W. Mackrodt, R. Dovesi
2023Materials1 citations Open access
Semantic Scholar
First-principles Hartree-Fock description of the electronic structure of monoclinic C2/m LixMnO2(1 greaterequal x greaterequal 0)
W. Mackrodt, E. Williamson
19981 citations
Semantic Scholar
The thermodynamics and mechanism of the B1-B2 phase transition in group 1 halides and group 2 oxides
C. Sims, G. Barrera, N. Allan, W. Mackrodt
19981 citations
Semantic Scholar
Classical and quantum simulation of the surface properties of α-Al2O3. Discussion
W. Mackrodt, J. Thomas, G. Ackland
19921 citations
Semantic Scholar
The Computer Simulation of Superconducting Ceramic Oxides
W. Mackrodt
19891 citations
Semantic Scholar
MgO at high temperatures and pressures: shell-model lattice dynamics and molecular dynamics
D. Fincham, W. Mackrodt, P. Mitchell
19940 citations
Semantic Scholar
Classical and Quantum Simulation of the Surface Properties of Formula-AlFormulaOFormula [and Discussion]
W. Mackrodt, J. Thomas, G. Ackland
19920 citations
Semantic Scholar
Atomistic lattice simulation of high Tc oxides
N. Allan, W. Mackrodt
1989J. Comput. Aided Mol. Des.0 citations
Semantic Scholar
. A quantum mechanical investigation of the electronic and spectroscopic properties
A. Ferrari, Simone Salustro, F. Gentile, W. Mackrodt +1 more
0 citations
Semantic Scholar

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Simone Salustro×8
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F. Gentile×8
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M. Towler — researcher profile on SciRah

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